1-[4-(ethylsulfanyl)phenyl]-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

• ChemBase编号: 519595
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1ccc(SCC)cc1)O
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O2S/c1-3-23-14-6-4-12(5-7-14)20-16(22)17-9-8-13-10-15(21)19-11(2)18-13/h4-7,10H,3,8-9H2,1-2H3,(H2,17,20,22)(H,18,19,21)
• InChIKey: WIGFZCGTASMZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• 别名: N-[4-(ethylthio)phenyl]-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.998291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.165214
• LogD (pH = 7.4): 3.1652162
• Log P: 3.1652272
• 摩尔折射率: 94.424 cm^3
• 极化性: 35.09452 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6